(3aS,6aS)-2-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 537163
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nc(cc3)OC)OC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C16H21N3O5/c1-18-6-10-7-19(9-16(10,8-18)15(21)22)14(20)11-4-5-12(23-2)17-13(11)24-3/h4-5,10H,6-9H2,1-3H3,(H,21,22)/t10-,16-/m0/s1
• InChIKey: BLIYHAVTQMMCJQ-QFYYESIMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(2,6-dimethoxypyridin-3-yl)carbonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5538938
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.547146
• LogD (pH = 7.4): -2.5510163
• Log P: -2.546985
• 摩尔折射率: 85.9959 cm^3
• 极化性: 32.7377 Å^3
• 极化表面积: 92.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.56
• 极化表面积: 92.2 Å^2
• 可自由旋转的化学键: 4